# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/e06354d9-414a-43aa-a63e-f7bea052076b/download)

## Creator

[Atsushi Togo](https://orcid.org/0000-0001-8393-9766)

## Rights

Creative Commons Attribution 4.0 International[Creative Commons BY Attribution 4.0 International](https://creativecommons.org/licenses/by/4.0/)

## Other metadata

[Ab-initio phonon calculation for TiAg2O3 / C2/c (15) / materials id 29160](https://mdr.nims.go.jp/datasets/4cf27364-3e6c-4611-8c31-e978a4ba8fde)

## Fulltext

phonopy:  version: 2.17.1  frequency_unit_conversion_factor: 15.633302  symmetry_tolerance: 1.00000e-05  configuration:    save_params: ".true."physical_unit:  atomic_mass: "AMU"  length: "angstrom"  force_constants: "eV/angstrom^2"space_group:  type: "C2/c"  number: 15  Hall_symbol: "-C 2yc"primitive_matrix:- [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]- [ -0.500000000000000,  0.500000000000000,  0.000000000000000 ]- [  0.000000000000000,  0.000000000000000,  1.000000000000000 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     8.429886550000001,    -3.855151215000000,     0.069438025000000 ] # a  - [     8.429886550000001,     3.855151215000000,     0.069438025000000 ] # b  - [    -1.296775140000000,     0.000000000000000,     4.786904360000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.294096230000000,  0.432750270000000,  0.012275090000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.567249730000000,  0.705903770000000,  0.487724910000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.705903770000000,  0.567249730000000,  0.987724910000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.432750270000000,  0.294096230000000,  0.512275090000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.061499350000000,  0.669770410000000,  0.483577180000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.330229590000000,  0.938500650000000,  0.016422820000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.938500650000000,  0.330229590000000,  0.516422820000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.769237660000000,  0.230762340000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.571174540000000,  0.428825460000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.428825460000000,  0.571174540000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.230762340000000,  0.769237660000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.669770410000000,  0.061499350000000,  0.983577180000000 ]    mass: 15.999400  - symbol: Ti # 13    coordinates: [  0.546941960000000,  0.299928180000000,  0.884439710000000 ]    mass: 47.867000  - symbol: Ti # 14    coordinates: [  0.453058040000000,  0.700071820000000,  0.115560290000000 ]    mass: 47.867000  - symbol: Ti # 15    coordinates: [  0.700071820000000,  0.453058040000000,  0.615560290000000 ]    mass: 47.867000  - symbol: Ti # 16    coordinates: [  0.299928180000000,  0.546941960000000,  0.384439710000000 ]    mass: 47.867000  - symbol: Ag # 17    coordinates: [  0.879617100000000,  0.623218480000000,  0.232937720000000 ]    mass: 107.868200  - symbol: Ag # 18    coordinates: [  0.623218480000000,  0.879617100000000,  0.732937720000000 ]    mass: 107.868200  - symbol: Ag # 19    coordinates: [  0.120382900000000,  0.376781520000000,  0.767062280000000 ]    mass: 107.868200  - symbol: Ag # 20    coordinates: [  0.376781520000000,  0.120382900000000,  0.267062280000000 ]    mass: 107.868200  - symbol: Ag # 21    coordinates: [  0.989744380000000,  0.795929140000000,  0.938394090000000 ]    mass: 107.868200  - symbol: Ag # 22    coordinates: [  0.204070860000000,  0.010255620000000,  0.561605910000000 ]    mass: 107.868200  - symbol: Ag # 23    coordinates: [  0.010255620000000,  0.204070860000000,  0.061605910000000 ]    mass: 107.868200  - symbol: Ag # 24    coordinates: [  0.795929140000000,  0.989744380000000,  0.438394090000000 ]    mass: 107.868200  reciprocal_lattice: # without 2pi  - [     0.059180720913131,    -0.129696598684521,     0.016032091279849 ] # a*  - [     0.059180720913131,     0.129696598684521,     0.016032091279849 ] # b*  - [    -0.001716931055746,    -0.000000000000000,     0.208438157826453 ] # c*unit_cell:  lattice:  - [    16.859773100000002,     0.000000000000000,     0.138876050000000 ] # a  - [     0.000000000000000,     7.710302430000000,     0.000000000000000 ] # b  - [    -1.296775140000000,     0.000000000000000,     4.786904360000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.863423250000000,  0.569327020000000,  0.012275090000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.636576750000000,  0.069327020000000,  0.487724910000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.636576750000000,  0.930672980000000,  0.987724910000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.863423250000000,  0.430672980000000,  0.512275090000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.865634880000000,  0.804135530000000,  0.483577180000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.634365120000000,  0.304135530000000,  0.016422820000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.634365120000000,  0.695864470000000,  0.516422820000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.500000000000000,  0.730762340000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.500000000000000,  0.928825460000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.500000000000000,  0.071174540000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.500000000000000,  0.269237660000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.865634880000000,  0.195864470000000,  0.983577180000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.363423250000000,  0.069327020000000,  0.012275090000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 14    coordinates: [  0.136576750000000,  0.569327020000000,  0.487724910000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 15    coordinates: [  0.136576750000000,  0.430672980000000,  0.987724910000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 16    coordinates: [  0.363423250000000,  0.930672980000000,  0.512275090000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 17    coordinates: [  0.365634880000000,  0.304135530000000,  0.483577180000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 18    coordinates: [  0.134365120000000,  0.804135530000000,  0.016422820000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 19    coordinates: [  0.134365120000000,  0.195864470000000,  0.516422820000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 20    coordinates: [  0.000000000000000,  0.230762340000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 21    coordinates: [  0.000000000000000,  0.428825460000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 22    coordinates: [  0.000000000000000,  0.571174540000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 23    coordinates: [  0.000000000000000,  0.769237660000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 24    coordinates: [  0.365634880000000,  0.695864470000000,  0.983577180000000 ]    mass: 15.999400    reduced_to: 12  - symbol: Ti # 25    coordinates: [  0.923435070000000,  0.376493110000000,  0.884439710000000 ]    mass: 47.867000    reduced_to: 25  - symbol: Ti # 26    coordinates: [  0.576564930000000,  0.123506890000000,  0.115560290000000 ]    mass: 47.867000    reduced_to: 26  - symbol: Ti # 27    coordinates: [  0.576564930000000,  0.876493110000000,  0.615560290000000 ]    mass: 47.867000    reduced_to: 27  - symbol: Ti # 28    coordinates: [  0.923435070000000,  0.623506890000000,  0.384439710000000 ]    mass: 47.867000    reduced_to: 28  - symbol: Ti # 29    coordinates: [  0.423435070000000,  0.876493110000000,  0.884439710000000 ]    mass: 47.867000    reduced_to: 25  - symbol: Ti # 30    coordinates: [  0.076564930000000,  0.623506890000000,  0.115560290000000 ]    mass: 47.867000    reduced_to: 26  - symbol: Ti # 31    coordinates: [  0.076564930000000,  0.376493110000000,  0.615560290000000 ]    mass: 47.867000    reduced_to: 27  - symbol: Ti # 32    coordinates: [  0.423435070000000,  0.123506890000000,  0.384439710000000 ]    mass: 47.867000    reduced_to: 28  - symbol: Ag # 33    coordinates: [  0.751417790000000,  0.871800690000000,  0.232937720000000 ]    mass: 107.868200    reduced_to: 33  - symbol: Ag # 34    coordinates: [  0.751417790000000,  0.128199310000000,  0.732937720000000 ]    mass: 107.868200    reduced_to: 34  - symbol: Ag # 35    coordinates: [  0.748582210000000,  0.628199310000000,  0.767062280000000 ]    mass: 107.868200    reduced_to: 35  - symbol: Ag # 36    coordinates: [  0.748582210000000,  0.371800690000000,  0.267062280000000 ]    mass: 107.868200    reduced_to: 36  - symbol: Ag # 37    coordinates: [  0.892836760000000,  0.903092380000000,  0.938394090000000 ]    mass: 107.868200    reduced_to: 37  - symbol: Ag # 38    coordinates: [  0.607163240000000,  0.403092380000000,  0.561605910000000 ]    mass: 107.868200    reduced_to: 38  - symbol: Ag # 39    coordinates: [  0.607163240000000,  0.596907620000000,  0.061605910000000 ]    mass: 107.868200    reduced_to: 39  - symbol: Ag # 40    coordinates: [  0.892836760000000,  0.096907620000000,  0.438394090000000 ]    mass: 107.868200    reduced_to: 40  - symbol: Ag # 41    coordinates: [  0.251417790000000,  0.371800690000000,  0.232937720000000 ]    mass: 107.868200    reduced_to: 33  - symbol: Ag # 42    coordinates: [  0.251417790000000,  0.628199310000000,  0.732937720000000 ]    mass: 107.868200    reduced_to: 34  - symbol: Ag # 43    coordinates: [  0.248582210000000,  0.128199310000000,  0.767062280000000 ]    mass: 107.868200    reduced_to: 35  - symbol: Ag # 44    coordinates: [  0.248582210000000,  0.871800690000000,  0.267062280000000 ]    mass: 107.868200    reduced_to: 36  - symbol: Ag # 45    coordinates: [  0.392836760000000,  0.403092380000000,  0.938394090000000 ]    mass: 107.868200    reduced_to: 37  - symbol: Ag # 46    coordinates: [  0.107163240000000,  0.903092380000000,  0.561605910000000 ]    mass: 107.868200    reduced_to: 38  - symbol: Ag # 47    coordinates: [  0.107163240000000,  0.096907620000000,  0.061605910000000 ]    mass: 107.868200    reduced_to: 39  - symbol: Ag # 48    coordinates: [  0.392836760000000,  0.596907620000000,  0.438394090000000 ]    mass: 107.868200    reduced_to: 40supercell:  lattice:  - [    16.859773100000002,     0.000000000000000,     0.138876050000000 ] # a  - [     0.000000000000000,     7.710302430000000,     0.000000000000000 ] # b  - [    -2.593550280000000,     0.000000000000000,     9.573808720000001 ] # c  points:  - symbol: O  # 1    coordinates: [  0.863423250000000,  0.569327020000000,  0.006137545000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.863423250000000,  0.569327020000000,  0.506137545000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 3    coordinates: [  0.636576750000000,  0.069327020000000,  0.243862455000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.636576750000000,  0.069327020000000,  0.743862455000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 5    coordinates: [  0.636576750000000,  0.930672980000000,  0.493862455000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.636576750000000,  0.930672980000000,  0.993862455000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 7    coordinates: [  0.863423250000000,  0.430672980000000,  0.256137545000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.863423250000000,  0.430672980000000,  0.756137545000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 9    coordinates: [  0.865634880000000,  0.804135530000000,  0.241788590000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.865634880000000,  0.804135530000000,  0.741788590000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 11    coordinates: [  0.634365120000000,  0.304135530000000,  0.008211410000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.634365120000000,  0.304135530000000,  0.508211410000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 13    coordinates: [  0.634365120000000,  0.695864470000000,  0.258211410000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.634365120000000,  0.695864470000000,  0.758211410000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 15    coordinates: [  0.500000000000000,  0.730762340000000,  0.375000000000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.500000000000000,  0.730762340000000,  0.875000000000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 17    coordinates: [  0.500000000000000,  0.928825460000000,  0.125000000000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.500000000000000,  0.928825460000000,  0.625000000000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 19    coordinates: [  0.500000000000000,  0.071174540000000,  0.375000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.500000000000000,  0.071174540000000,  0.875000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 21    coordinates: [  0.500000000000000,  0.269237660000000,  0.125000000000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.500000000000000,  0.269237660000000,  0.625000000000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 23    coordinates: [  0.865634880000000,  0.195864470000000,  0.491788590000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.865634880000000,  0.195864470000000,  0.991788590000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 25    coordinates: [  0.363423250000000,  0.069327020000000,  0.006137545000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 26    coordinates: [  0.363423250000000,  0.069327020000000,  0.506137545000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 27    coordinates: [  0.136576750000000,  0.569327020000000,  0.243862455000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 28    coordinates: [  0.136576750000000,  0.569327020000000,  0.743862455000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 29    coordinates: [  0.136576750000000,  0.430672980000000,  0.493862455000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 30    coordinates: [  0.136576750000000,  0.430672980000000,  0.993862455000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 31    coordinates: [  0.363423250000000,  0.930672980000000,  0.256137545000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 32    coordinates: [  0.363423250000000,  0.930672980000000,  0.756137545000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 33    coordinates: [  0.365634880000000,  0.304135530000000,  0.241788590000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 34    coordinates: [  0.365634880000000,  0.304135530000000,  0.741788590000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 35    coordinates: [  0.134365120000000,  0.804135530000000,  0.008211410000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 36    coordinates: [  0.134365120000000,  0.804135530000000,  0.508211410000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 37    coordinates: [  0.134365120000000,  0.195864470000000,  0.258211410000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 38    coordinates: [  0.134365120000000,  0.195864470000000,  0.758211410000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 39    coordinates: [  0.000000000000000,  0.230762340000000,  0.375000000000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 40    coordinates: [  0.000000000000000,  0.230762340000000,  0.875000000000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 41    coordinates: [  0.000000000000000,  0.428825460000000,  0.125000000000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 42    coordinates: [  0.000000000000000,  0.428825460000000,  0.625000000000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 43    coordinates: [  0.000000000000000,  0.571174540000000,  0.375000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 44    coordinates: [  0.000000000000000,  0.571174540000000,  0.875000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 45    coordinates: [  0.000000000000000,  0.769237660000000,  0.125000000000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 46    coordinates: [  0.000000000000000,  0.769237660000000,  0.625000000000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 47    coordinates: [  0.365634880000000,  0.695864470000000,  0.491788590000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 48    coordinates: [  0.365634880000000,  0.695864470000000,  0.991788590000000 ]    mass: 15.999400    reduced_to: 23  - symbol: Ti # 49    coordinates: [  0.923435070000000,  0.376493110000000,  0.442219855000000 ]    mass: 47.867000    reduced_to: 49  - symbol: Ti # 50    coordinates: [  0.923435070000000,  0.376493110000000,  0.942219855000000 ]    mass: 47.867000    reduced_to: 49  - symbol: Ti # 51    coordinates: [  0.576564930000000,  0.123506890000000,  0.057780145000000 ]    mass: 47.867000    reduced_to: 51  - symbol: Ti # 52    coordinates: [  0.576564930000000,  0.123506890000000,  0.557780145000000 ]    mass: 47.867000    reduced_to: 51  - symbol: Ti # 53    coordinates: [  0.576564930000000,  0.876493110000000,  0.307780145000000 ]    mass: 47.867000    reduced_to: 53  - symbol: Ti # 54    coordinates: [  0.576564930000000,  0.876493110000000,  0.807780145000000 ]    mass: 47.867000    reduced_to: 53  - symbol: Ti # 55    coordinates: [  0.923435070000000,  0.623506890000000,  0.192219855000000 ]    mass: 47.867000    reduced_to: 55  - symbol: Ti # 56    coordinates: [  0.923435070000000,  0.623506890000000,  0.692219855000000 ]    mass: 47.867000    reduced_to: 55  - symbol: Ti # 57    coordinates: [  0.423435070000000,  0.876493110000000,  0.442219855000000 ]    mass: 47.867000    reduced_to: 49  - symbol: Ti # 58    coordinates: [  0.423435070000000,  0.876493110000000,  0.942219855000000 ]    mass: 47.867000    reduced_to: 49  - symbol: Ti # 59    coordinates: [  0.076564930000000,  0.623506890000000,  0.057780145000000 ]    mass: 47.867000    reduced_to: 51  - symbol: Ti # 60    coordinates: [  0.076564930000000,  0.623506890000000,  0.557780145000000 ]    mass: 47.867000    reduced_to: 51  - symbol: Ti # 61    coordinates: [  0.076564930000000,  0.376493110000000,  0.307780145000000 ]    mass: 47.867000    reduced_to: 53  - symbol: Ti # 62    coordinates: [  0.076564930000000,  0.376493110000000,  0.807780145000000 ]    mass: 47.867000    reduced_to: 53  - symbol: Ti # 63    coordinates: [  0.423435070000000,  0.123506890000000,  0.192219855000000 ]    mass: 47.867000    reduced_to: 55  - symbol: Ti # 64    coordinates: [  0.423435070000000,  0.123506890000000,  0.692219855000000 ]    mass: 47.867000    reduced_to: 55  - symbol: Ag # 65    coordinates: [  0.751417790000000,  0.871800690000000,  0.116468860000000 ]    mass: 107.868200    reduced_to: 65  - symbol: Ag # 66    coordinates: [  0.751417790000000,  0.871800690000000,  0.616468860000000 ]    mass: 107.868200    reduced_to: 65  - symbol: Ag # 67    coordinates: [  0.751417790000000,  0.128199310000000,  0.366468860000000 ]    mass: 107.868200    reduced_to: 67  - symbol: Ag # 68    coordinates: [  0.751417790000000,  0.128199310000000,  0.866468860000000 ]    mass: 107.868200    reduced_to: 67  - symbol: Ag # 69    coordinates: [  0.748582210000000,  0.628199310000000,  0.383531140000000 ]    mass: 107.868200    reduced_to: 69  - symbol: Ag # 70    coordinates: [  0.748582210000000,  0.628199310000000,  0.883531140000000 ]    mass: 107.868200    reduced_to: 69  - 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